4-{1-[5-(4-methoxyphenyl)furan-2-carbonyl]piperidin-3-yl}-5-methyl-2-[(oxolan-2-ylmethyl)sulfanyl]pyrimidine

• ChemBase编号: 577374
• 分子式: C27H31N3O4S
• 平均质量: 493.61774
• 单一同位素质量: 493.20352749
• SMILES: c1(C(=O)N2CC(c3nc(ncc3C)SCC3OCCC3)CCC2)oc(cc1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1ccc(o1)C(=O)N1CCCC(C1)c1nc(SCC2CCCO2)ncc1C
• InChI: InChI=1S/C27H31N3O4S/c1-18-15-28-27(35-17-22-6-4-14-33-22)29-25(18)20-5-3-13-30(16-20)26(31)24-12-11-23(34-24)19-7-9-21(32-2)10-8-19/h7-12,15,20,22H,3-6,13-14,16-17H2,1-2H3
• InChIKey: BEQYQGNVWGYGJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[5-(4-methoxyphenyl)furan-2-carbonyl]piperidin-3-yl}-5-methyl-2-[(oxolan-2-ylmethyl)sulfanyl]pyrimidine
• IUPAC传统名: 4-{1-[5-(4-methoxyphenyl)furan-2-carbonyl]piperidin-3-yl}-5-methyl-2-[(oxolan-2-ylmethyl)sulfanyl]pyrimidine
• 别名: 4-{1-[5-(4-methoxyphenyl)-2-furoyl]-3-piperidinyl}-5-methyl-2-[(tetrahydro-2-furanylmethyl)thio]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.3538074
• LogD (pH = 7.4): 4.3538375
• Log P: 4.3538375
• 摩尔折射率: 137.8996 cm^3
• 极化性: 53.794525 Å^3
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.03
• LOG S: -7.23
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 6